Joule–Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: Natural gas as an example

Molecular modelling and simulation as well as four equations of state (EOS) are applied to natural gas mixtures regarding Joule–Thomson (JT) inversion. JT inversion curves are determined by molecular simulation for six different natural gas mixtures consisting of methane, nitrogen, carbon dioxide and ethane. These components are also regarded as pure fluids, leading to a total of 10 studied systems. The results are compared to four advanced mixture EOS: DDMIX, SUPERTRAPP, BACKONE and the recent GERG-2004 Wide-Range Reference EOS. It is found that molecular simulation is competitive with state-of-the-art EOS in predicting JT inversion curves. The molecular based approaches (simulation and BACKONE) are superior to DDMIX and SUPERTRAPP.     

Self‐diffusion coefficient of ring polymers in semidilute solution

In a topologically constraining environment the size of a flexible nonconcatenated ring polymer (macrocycles) and its dynamics are known to differ from that of linear polymers. Hence, the diffusion coefficient of ring polymers can be expected to be different from linear chains. We present here scaling arguments for the concentration and molecular weight dependence of self‐diffusion coefficient of ring polymers in semidilute solutions, and show that contrary to expectations these scaling relations are identical to what is known for linear polymers. At higher concentrations excluded volume interactions arising from possibilities of segmental overlap can become effective for large ring polymers. In this regime the diffusion coefficient of large ring polymers shows a relatively weaker dependence on concentration and molecular weight. ©2008 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 46: 2370–2379, 2008     

Ropinirole hydro­chloride,a dopamine agonist

Ropinirole hydro­chloride, or diethyl[2‐(2‐oxo‐2,3‐dihydro‐1H‐indol‐4‐yl)ethyl]ammonium chloride, C₁₆H₂₅N₂O⁺·Cl⁻, belongs to a class of new non‐ergoline dopamine agonists which bind specifically to D2‐like receptors with a selectivity similar to that of dopamine (D3 > D2 > D4). The N atom in the ethyl­amine side chain is protonated and there is a hydrogen bond between it and the Cl⁻ ion. In the crystal structure, two cations and two anions form inversion‐related cyclic dimers via N—H⋯Cl hydrogen bonds.     

The generalized linear complementarity problem revisited

Given a vertical block matrixA, we consider in this paper the generalized linear complementarity problem VLCP(q, A) introduced by Cottle and Dantzig. We formulate this problem as a linear complementarity problem with a square matrixM, a formulation which is different from a similar formulation given earlier by Lemke. Our formulation helps in extending many well-known results in linear complementarity to the generalized linear complementarity problem. We also show that the class of vertical block matrices which Cottle and Dantzig's algorithm can process is the same as the class of equivalent square matrices which Lemke's algorithm can process. We also present some degree-theoretic results on a vertical block matrix.     

Secure analysis of distributed chemical databases without data integration

We present a method for performing statistically valid linear regressions on the union of distributed chemical databases that preserves confidentiality of those databases. The method employs secure multi-party computation to share local sufficient statistics necessary to compute least squares estimators of regression coefficients, error variances and other quantities of interest. We illustrate our method with an example containing four companies' rather different databases.     

An integral equation and a representation for a Green's function

The final step in the mathematical solution of many problems in mathematical physics and engineering is the solution of a linear, two-point boundary-value problem such as $$\begin{gathered} \ddot u - q(t)u = - g(t), 0< t< x \hfill \\ (0) = 0, \dot u(x) = 0 \hfill \\ \end{gathered} $$ Such problems frequently arise in a variational context. In terms of the Green's functionG, the solution is $$u(t) = \int_0^x {G(t, y, x)g(y) dy} $$ It is shown that the Green's function may be represented in the form $$G(t,y,x) = m(t,y) - \int_y^x {q(s)m(t, s) m(y, s)} ds, 0< t< y< x$$ wherem satisfies the Fredholm integral equation $$m(t,x) = k(t,x) - \int_0^x k (t,y) q(y) m(y, x) dy, 0< t< x$$ and the kernelk is $$k(t, y) = min(t, y)$$      

Solvent extraction of zinc(II) with ethylthioacetoacetate into ethyl acetate

A method has been developed for the extraction of Zn(II) with ethylthioacetoacetate (HETAcAc) into ethyl acetate from an alkaline medium. Various parameters affecting the extraction of Zn(II) have been investigated. The stoichiometry of the extracted species has been determined by the slope-ratio method.     

Cauchy and Fredholm methods for Euler equations

The mathematical treatment of many problems in mathematical physics requires the minimization of a quadratic functional. It is shown that the optimizing function can be viewed as the solution of the familiar Euler equation, subject to boundary conditions, or as the solution of a certain Fredholm integral equation, or as the solution of an initial-value (Cauchy) problem. Each formulation has certain analytic and computational advantages and disadvantages.